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Quetiapine Impurity 67

CAT: 1299-RM-Q201667-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-Q201667-01Size:10 mg
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CAS Number
1798293-04-5
Synonyms
9-chlorodibenzo[b, f][1,4]thiazepin-11 (10H) -one
Molecular Formula
C13H8ClNOS
Molecular Weight
261.72
Target Alternative Name
Quetiapine
Product Name Synonym
9-chlorodibenzo[b, f][1,4]thiazepin-11 (10H) -one

Chemical Information

9-Chloro-dibenzo[b,f][1,4]thiazepin-11(10H)-one
CAS Number1798293-04-5
PubChem CID169436065
IUPAC Name4-chloro-5H-benzo[b][1,4]benzothiazepin-6-one
Molecular FormulaC13H8ClNOS
Molecular Weight261.73
XLogP3.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity312
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC=C3Cl
InChI
InChI=1S/C13H8ClNOS/c14-9-5-3-7-11-12(9)15-13(16)8-4-1-2-6-10(8)17-11/h1-7H,(H,15,16)
InChIKey
WGEJTQBZTQFFAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Chloro-dibenzo[b,f][1,4]thiazepin-11(10H)-one
CAS: 1798293-04-5
CID: 169436065
Formula: C13H8ClNOS
MW: 261.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight261.73
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass261.0015127
Monoisotopic Mass261.0015127
Topological Polar Surface Area54.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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